- First commit of the new UB based TAS calculation. A milestone has been
reached: it handles one test case correctly back and forth - Fixed oscillation code - Added a feature for switching off automatic updates in nxupdate Autoamtic updates cause problems when scanning...
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koennecke
154
tasublib.h
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154
tasublib.h
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/**
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* This is a library of functions and data structures for performing
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* triple axis spectrometer angle calculations using the UB-matrix
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* formalism as described by Mark Lumsden.
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*
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* copyright: see file COPYRIGHT
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*
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* Mark Koennecke, April 2005
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*/
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#ifndef TASUBLIB
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#define TASUBLIB
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#include "cell.h"
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#include "matrix/matrix.h"
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/*================= error codes =====================================*/
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#define ENERGYTOBIG -700
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#define BADSYNC -701 /* mono/analyzer out of sync: 2*theta != two_theta*/
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#define UBNOMEMORY -702
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#define TRIANGLENOTCLOSED -703
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#define BADRMATRIX -704
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/*================= Monochromator/Analyzer stuff =====================*/
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/**
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* convert an energy in meV to Ki, Kf type values
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* @param input energy
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* @return Ki, or Kf
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*/
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double energyToK(double energy);
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/**
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* convert from Ki, Kf to energy in meV
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* @param input K value
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* @return output energy in meV
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*/
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double KtoEnergy(double k);
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/*----------------------------------------------------------------------*/
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/**
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* data structure describing a monochromator or analyzer crystal
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*/
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typedef struct {
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double dd; /* lattice spacing */
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int ss; /* scattering sense */
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double HB1, HB2; /* horizontal curvature parameters */
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double VB1, VB2; /* vertical curvature parameters */
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} maCrystal, *pmaCrystal;
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/**
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* data structure for the angles of a mono/ana calculation
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*/
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typedef struct{
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double theta;
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double two_theta;
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double horizontal_curvature;
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double vertical_curvature;
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}maAngles, *pmaAngles;
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/*-----------------------------------------------------------------------*/
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/**
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* calculate the angles for the wavelength or K value k
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* @param data The crystals constants
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* @param angles output angles
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* @param k The wavelength or k value to calculate
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* @return 1 on success, a negative error code on failure.
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*/
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int maCalcAngles(maCrystal data, pmaAngles angles, double k);
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/**
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* calculate the value of the K vector from angles
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* @param data The crystals constants
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* @param angles The current angles
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* @param k The output K vector
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* @return 1 on success, a negative error code on failure.
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*/
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int maCalcK(maCrystal data, maAngles angles, double *k);
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/*======================= reciprocal space =============================*/
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typedef struct {
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double h,k,l;
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double a3, two_theta, sgu, sgl;
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double ki, kf;
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}tasReflection, *ptasReflection;
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/**
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* calculate a UB from two reflections and the cell.
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* @param cell The lattice constant of the crystal
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* @param r1 The first reflection
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* @param r2 The second reflection
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* @param erroroCode An error code which gives more details
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* when an error occurs.
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* @return a UB matix on sucess, or NULL on failure. Then errorCode
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* can be inspected what caused the problem.
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*/
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MATRIX calcTasUBFromTwoReflections(lattice cell, tasReflection r1,
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tasReflection r2, int *errorCode);
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/**
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* calcluate the normal to the plane describe by the two reflections r1, r2
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* @param r1 first reflection
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* @param r2 second reflection
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* @return a plane normal on success, NULL else
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*/
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MATRIX calcPlaneNormal(tasReflection r1, tasReflection r2);
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/**
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* calculate the angles for r. R's h, k, l, ki, kf must be set, the angles
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* will be updated.
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* @param UB The UB matrix to use
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* @param planeNormal The normal to the scattering plane to use
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* @param ss The scattering sense at the sample
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* @param r The input/output reflection
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* @return 1 on success, a negative error code when errors are encountered
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*/
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int calcTasQAngles(MATRIX UB, MATRIX planeNormal,
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int ss, ptasReflection r);
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/**
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* calculate QH, QK, QL from the angles given
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* @param UB The UB matrix to use
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* @param r The reflection to proecess. The angles and ki, kf have to be set
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* to appropriate values before this can work properly.
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* @return 1 on success, a negative error code on failures.
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*/
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int calcTasQH(MATRIX UB, ptasReflection r);
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/*======================== pulling it together.. =======================*/
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typedef struct {
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maCrystal monochromator, analyzer;
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MATRIX UB;
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MATRIX planeNormal;
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int ss_sample; /* scattering sense sample */
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tasReflection r;
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}tasMachine, *ptasMachine;
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/*---------------------------------------------------------------------*/
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typedef struct {
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maAngles monochromator;
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double a3;
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double sample_two_theta;
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double sgl;
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double sgu;
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maAngles analyzer;
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}tasAngles, *ptasAngles;
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/*-------------------------------------------------------------------*/
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typedef struct {
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double ki, kf;
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double qh,qk,ql;
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}tasQEPosition, *ptasQEPosition;
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/**
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* calculate all the tas target angles for a position in Q-Energy space.
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* @param machine The machine description
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* @param qe Input QE position
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* @param angles output angles.
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* @return 1 on success, a negative error code in case of problems
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*/
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int calcAllTasAngles(ptasMachine machine, tasQEPosition qe,
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ptasAngles angles);
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/**
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* calculate the current position of the spectrometer in Q-E space from
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* angles.
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* @param machine The machine parameters
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* @param angles The input angles
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* @param qe The output Q-E position
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* @return 1 on success, a negative error code on errors.
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*/
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int calcTasQEPosition(ptasMachine machine, tasAngles angles,
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ptasQEPosition qe);
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#endif
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